1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)methanamine

C16H16BrNO2S — CID 61209511

IUPAC1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)methanamine
SMILESBrc1cc(CNCc2cc3c(s2)CCC3)cc2c1OCO2
InChIInChI=1S/C16H16BrNO2S/c17-13-4-10(5-14-16(13)20-9-19-14)7-18-8-12-6-11-2-1-3-15(11)21-12/h4-6,18H,1-3,7-9H2
InChIKeyGYEIEVFYIXZNID-UHFFFAOYSA-N
MW366.28 g/mol
LogP4.02
Rot. Bonds4

About 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)methanamine

1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)methanamine (PubChem CID 61209511) has the molecular formula C16H16BrNO2S and a molecular weight of 366.28 g/mol. Its IUPAC name is 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)methanamine
PubChem CID61209511
Molecular FormulaC16H16BrNO2S
Molecular Weight366.28 g/mol
Exact Mass365.01
IUPAC Name1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)methanamine
SMILESBrc1cc(CNCc2cc3c(s2)CCC3)cc2c1OCO2
InChIInChI=1S/C16H16BrNO2S/c17-13-4-10(5-14-16(13)20-9-19-14)7-18-8-12-6-11-2-1-3-15(11)21-12/h4-6,18H,1-3,7-9H2
InChIKeyGYEIEVFYIXZNID-UHFFFAOYSA-N
XLogP4.02
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)methanamine?
The IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)methanamine (CID 61209511) is 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)methanamine.
What is the SMILES notation for 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)methanamine?
The canonical SMILES for 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)methanamine is Brc1cc(CNCc2cc3c(s2)CCC3)cc2c1OCO2.
What is the InChIKey of 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)methanamine?
The InChIKey is GYEIEVFYIXZNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2S/c17-13-4-10(5-14-16(13)20-9-19-14)7-18-8-12-6-11-2-1-3-15(11)21-12/h4-6,18H,1-3,7-9H2.
What are the key properties of 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)methanamine?
1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)methanamine has a molecular weight of 366.28 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1,3-benzodioxol-5-yl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)methanamine is sourced from PubChem (CID 61209511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).